1-[(2,5-difluorophenyl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 621546
• 分子式: C19H20F2N4S
• 平均质量: 374.4507064
• 单一同位素质量: 374.1376741
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1nccn1Cc1cscn1)F
• InChI: InChI=1S/C19H20F2N4S/c20-16-3-4-18(21)15(8-16)10-24-6-1-2-14(9-24)19-22-5-7-25(19)11-17-12-26-13-23-17/h3-5,7-8,12-14H,1-2,6,9-11H2
• InChIKey: YBZMXCIMLZGOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-difluorophenyl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(2,5-difluorophenyl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2,5-difluorobenzyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81808937
• LogD (pH = 7.4): 2.8019612
• Log P: 3.3186646
• 摩尔折射率: 98.2667 cm^3
• 极化性: 37.00112 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5